tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate

C19H26N2O4 — CID 102280725

IUPACtert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@@H]12
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-12-11-20-15(22)14(19(4,5)16(20)21)24-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyUGJXAUQHIMMZCO-GDBMZVCRSA-N
MW346.43 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate

tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate (PubChem CID 102280725) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate
PubChem CID102280725
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@@H]12
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-12-11-20-15(22)14(19(4,5)16(20)21)24-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m1/s1
InChIKeyUGJXAUQHIMMZCO-GDBMZVCRSA-N
XLogP2.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate with MolForge

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Related Compounds

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CID 25228364
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CID 59838259
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
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CID 67148408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate?
The IUPAC name of tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate (CID 102280725) is tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@@H]12.
What is the InChIKey of tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate?
The InChIKey is UGJXAUQHIMMZCO-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-12-11-20-15(22)14(19(4,5)16(20)21)24-13-9-7-6-8-10-13/h6-10,14,16H,11-12H2,1-5H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate?
tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate is sourced from PubChem (CID 102280725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).